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Pellasoren A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1f36a28f-2281-440d-a817-52862e8e874a
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enamide
SMILES (Canonical) CCC=C(C(=O)NC(C)C=C(C)C=C(C)C=CCC(C)C1C(CC(C(=O)O1)C)C)OC
SMILES (Isomeric) CC/C=C(/C(=O)N[C@@H](C)/C=C(\C)/C=C(\C)/C=C/C[C@H](C)[C@@H]1[C@H](C[C@H](C(=O)O1)C)C)\OC
InChI InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28)/b12-10+,17-14+,18-15+,23-11-/t19-,20-,21+,22-,24+/m0/s1
InChI Key KJDLCCSAVYUQIT-NGFBJTOHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H41NO4
Molecular Weight 431.60 g/mol
Exact Mass 431.30355879 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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(Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enamide
(2Z)-N-((2S,3E,5E,7E,10S)-10-((2R,3S,5R)-3,5-Dimethyl-6-oxooxan-2-yl)-4,6-dimethylundeca-3,5,7-trien-2-yl)-2-methoxypent-2-enimidate
(2Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-Dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enimidate
(Z)-N-((2S,3E,5E,7E,10S)-10-((2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl)-4,6-dimethylundeca-3,5,7-trien-2-yl)-2-methoxypent-2-enamide
RefChem:170713
CHEBI:221886

2D Structure

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2D Structure of Pellasoren A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8551 85.51%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5546 55.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8818 88.18%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior + 0.7885 78.85%
P-glycoprotein substrate + 0.5536 55.36%
CYP3A4 substrate + 0.6542 65.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.7667 76.67%
CYP2C9 inhibition - 0.6300 63.00%
CYP2C19 inhibition - 0.5771 57.71%
CYP2D6 inhibition - 0.8439 84.39%
CYP1A2 inhibition - 0.7513 75.13%
CYP2C8 inhibition - 0.6238 62.38%
CYP inhibitory promiscuity + 0.5566 55.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9007 90.07%
Carcinogenicity (trinary) Non-required 0.5969 59.69%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9645 96.45%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9580 95.80%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8899 88.99%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8681 86.81%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.4901 49.01%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.6001 60.01%
Androgen receptor binding + 0.5922 59.22%
Thyroid receptor binding + 0.6245 62.45%
Glucocorticoid receptor binding - 0.5254 52.54%
Aromatase binding + 0.5337 53.37%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7222 72.22%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8358 83.58%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.82% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.50% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.89% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.43% 90.17%
CHEMBL2581 P07339 Cathepsin D 87.27% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.92% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.70% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.43% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 85.29% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.25% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.50% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.07% 89.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.31% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.12% 94.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.99% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 82.71% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.47% 99.23%
CHEMBL3776 Q14790 Caspase-8 82.37% 97.06%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.29% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.42% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.62% 91.24%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.32% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.27% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 60145150
LOTUS LTS0050744
wikiData Q105141794